REMARK Name = BDB027231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.841 -0.479 1.107 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.430 -1.032 0.877 0.00 0.00 +0.053 A ATOM 3 C LIG 1 0.461 -2.258 0.205 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -0.624 -2.953 -0.215 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.842 -2.427 0.038 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.979 -1.202 0.693 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.992 -3.231 -0.427 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.227 -3.234 0.249 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.292 -4.005 -0.215 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.452 -3.986 0.456 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.157 -4.789 -1.351 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.184 -5.529 -1.790 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -3.952 -4.816 -2.038 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.880 -4.044 -1.576 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.591 -0.345 1.270 0.00 0.00 -0.327 N ATOM 16 C LIG 1 2.062 0.602 0.226 0.00 0.00 +0.127 C ATOM 17 C LIG 1 3.563 0.412 -0.176 0.00 0.00 +0.038 C ATOM 18 C LIG 1 4.424 0.455 1.107 0.00 0.00 +0.025 C ATOM 19 C LIG 1 3.802 -0.265 2.312 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.619 -1.151 1.943 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 N LIG 1 3.747 -0.902 -0.832 0.00 0.00 -0.323 NA ATOM 22 H LIG 1 4.714 -1.077 -1.093 0.00 0.00 +0.119 HD ATOM 23 H LIG 1 3.172 -0.972 -1.672 0.00 0.00 +0.119 HD ENDBRANCH 17 21 BRANCH 17 24 ATOM 24 C LIG 1 3.934 1.546 -1.163 0.00 0.00 +0.095 C BRANCH 24 25 ATOM 25 C LIG 1 5.393 1.625 -1.572 0.00 0.00 +0.343 C ATOM 26 F LIG 1 5.532 2.610 -2.498 0.00 0.00 -0.209 F ATOM 27 F LIG 1 6.161 1.987 -0.517 0.00 0.00 -0.209 F ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 2 15 BRANCH 1 28 ATOM 28 C LIG 1 -1.000 0.820 1.868 0.00 0.00 +0.161 C BRANCH 28 33 ATOM 29 C LIG 1 -2.805 4.139 -1.176 0.00 0.00 +0.147 A ATOM 30 C LIG 1 -2.804 3.247 -0.091 0.00 0.00 +0.147 A ATOM 31 N LIG 1 -3.764 2.925 0.849 0.00 0.00 -0.231 NA ATOM 32 C LIG 1 -3.185 2.035 1.627 0.00 0.00 +0.202 A ATOM 33 N LIG 1 -1.908 1.750 1.217 0.00 0.00 -0.310 N ATOM 34 C LIG 1 -1.632 2.541 0.135 0.00 0.00 +0.166 A ATOM 35 N LIG 1 -0.487 2.628 -0.562 0.00 0.00 -0.216 NA ATOM 36 C LIG 1 -0.605 3.520 -1.567 0.00 0.00 +0.225 A ATOM 37 N LIG 1 -1.674 4.273 -1.904 0.00 0.00 -0.219 NA BRANCH 29 38 ATOM 38 N LIG 1 -3.906 4.911 -1.525 0.00 0.00 -0.341 N ATOM 39 H LIG 1 -3.646 5.732 -2.054 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -4.574 5.025 -0.771 0.00 0.00 +0.144 HD ENDBRANCH 29 38 ENDBRANCH 28 33 ENDBRANCH 1 28 TORSDOF 8